6-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 733717
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: n12c(C(=O)N(CC3(CC3)CO)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1F)C
• InChI: InChI=1S/C18H18FN3O2S/c1-21(10-18(11-23)6-7-18)16(24)15-9-25-17-20-14(8-22(15)17)12-4-2-3-5-13(12)19/h2-5,8-9,23H,6-7,10-11H2,1H3
• InChIKey: UISBMDCPUDAUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0635927
• LogD (pH = 7.4): 2.0648134
• Log P: 2.0648289
• 摩尔折射率: 105.3571 cm^3
• 极化性: 36.397144 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5